Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations

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dc.contributor.authorBocharov, Dmitry
dc.contributor.authorChollet, Mélanie
dc.contributor.authorKrack, Matthias
dc.contributor.authorBertsch, Johannes Johannes
dc.contributor.authorGrolimund, Daniel
dc.contributor.authorMartin, Matthias
dc.contributor.authorKuzmin, Alexei
dc.contributor.authorPurans, Juris
dc.contributor.authorkotomin, Eugene A.
dc.date.accessioned2020-08-19T17:18:53Z
dc.date.available2020-08-19T17:18:53Z
dc.date.issued2017
dc.descriptionThis work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s444. The resource allocation within the PSI share at CSCS and on the PSI compute cluster Merlin4 is also acknowledged. D. B. is grateful for a fellowship within the Sciex-NMS programme. A. K. was supported by Latvian Science Council Grant no. 187/2012.en_US
dc.description.abstractUranium L3-edge X-ray absorption spectroscopy was used to study the atomic structure of uranium dioxide (UO2). The extended X-ray absorption fine structure (EXAFS) was interpreted within the ab initio multiple-scattering approach combined with classical molecular dynamics to account for thermal disorder effects. Nine force-field models were validated, and the role of multiple-scattering contributions was evaluated.en_US
dc.description.sponsorshipSwiss National Supercomputing Centre project ID s444; Latvian Science Council grant no. 187/2012; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART²en_US
dc.identifier.doi10.1016/j.pnucene.2016.07.017
dc.identifier.issn0149-1970
dc.identifier.urihttps://dspace.lu.lv/dspace/handle/7/52410
dc.language.isoengen_US
dc.publisherElsevier Ltden_US
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART²en_US
dc.relation.ispartofseriesProgress in Nuclear Energy;94
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectResearch Subject Categories::NATURAL SCIENCES:Physicsen_US
dc.subjectCP2Ken_US
dc.subjectEXAFSen_US
dc.subjectMolecular dynamicsen_US
dc.subjectUranium dioxideen_US
dc.subjectX-ray absorption spectroscopyen_US
dc.titleAnalysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulationsen_US
dc.typeinfo:eu-repo/semantics/articleen_US
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